[dft]: DFT related inputs
-------------------------

List of parameters for the DFT calculation in charge-self-consistent calculations.
The parameters are ignored in one-shot calculations.





.. admonition:: dft_code 
 	:class: intag  
 
            **type** = string

        choose the DFT code interface, for now Quantum Espresso and Vasp are available.
        Possible values:

        * 'vasp'
        * 'qe'

.. admonition:: dft_exec 
 	:class: intag  
 
            **type** = string or table;  **default**  = 'vasp_std'

        command for the DFT executable. For VASP this is a simple string.
        For QE this can be a string (path to QE executables) or a TOML table
        ``[dft.dft_exec]`` with per-executable overrides. Available keys:

        * ``path`` — base path prepended to all executables (default: '')
        * ``pw`` — pw.x command (default: 'pw.x -nk {number_cores}')
        * ``pw2wan`` — pw2wannier90.x command (default: 'pw2wannier90.x -nk 1 -pd .true.')
        * ``bands`` — bands.x command (default: 'bands.x -nk {number_cores}')
        * ``proj`` — projwfc.x command (default: 'projwfc.x -nk {number_cores}')
        * ``win_pp`` — wannier90.x preprocessing command (default: 'wannier90.x -pp')
        * ``win`` — wannier90.x command (default: 'wannier90.x')

        Use ``{number_cores}`` as a placeholder in commands, it will be replaced
        with the value of ``n_cores``. Environment variables can be used the same
        way, e.g. ``{HOME}`` or ``{SLURM_NTASKS}``, and are expanded at run time.

.. admonition:: mpi_env 
 	:class: intag  
 
            **type** = string;  **default** '

        selection for mpi env for DFT / VASP in default this will only call VASP as mpirun -np n_cores_dft dft_exec
        Possible values:

        * 'default'
        * 'openmpi'
        * 'openmpi-intra'
        * 'mpich'

.. admonition:: mpi_exe 
 	:class: intag  
 
            **type** = string;  **default**  = 'mpirun'

        command for the MPI executable

.. admonition:: n_cores 
 	:class: intag  
 
            **type** = int, None

        number of cores for the DFT code (VASP). Mandatory for charge-self-consistent calculations

.. admonition:: n_iter 
 	:class: intag  
 
            **type** = int;  **default**  = 4

        only needed for VASP. Number of DFT iterations to feed the DMFT
        charge density into DFT, which generally takes multiple Davidson steps.
        For every DFT iterations, the charge-density correction is recalculated
        using newly generated projectors and hoppings from the previous DFT run

.. admonition:: n_iter_first 
 	:class: intag  
 
            **type** = int;  **default**  = dft.n_iter

        number of DFT iterations in the first charge correction because this
        first charge correction usually changes the DFT wave functions the most.

.. admonition:: plo_cfg 
 	:class: intag  
 
            **type** = str;  **default**  = 'plo.cfg'

        config file for PLOs for the converter

.. admonition:: projector_type 
 	:class: intag  
 
            **type** = string;  **default**  = 'w90'

        plo: uses VASP's PLO formalism, requires LOCPROJ in the INCAR
        w90: uses Wannier90 (for VASP and QuantumEspresso)

.. admonition:: store_eigenvals 
 	:class: intag  
 
            **type** = bool;  **default**  = False

        stores the dft eigenvals from LOCPROJ (projector_type=plo) or
        wannier90.eig (projector_type=w90) file in h5 archive

.. admonition:: w90_exec 
 	:class: intag  
 
            **type** = string;  **default**  ='wannier90.x'

        the command to start a single-core wannier run

.. admonition:: w90_tolerance 
 	:class: intag  
 
            **type** = float;  **default**  = 1e-6

        threshold for mapping of shells and checks of the Hamiltonian